6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate

C26H32O6 — CID 160642057

IUPAC6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate
SMILESCOc1ccc(C[C@H](CC(=O)[C@H](C)C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H32O6/c1-18(24(28)32-26(2,3)4)23(27)16-21(15-19-11-13-22(30-5)14-12-19)25(29)31-17-20-9-7-6-8-10-20/h6-14,18,21H,15-17H2,1-5H3/t18-,21+/m0/s1
InChIKeyGYQYLQNGKAIYDB-GHTZIAJQSA-N
MW440.54 g/mol
LogP4.53
Rot. Bonds10

About 6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate

6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate (PubChem CID 160642057) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate.

Molecular Properties

Compound Name6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate
PubChem CID160642057
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate
SMILESCOc1ccc(C[C@H](CC(=O)[C@H](C)C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H32O6/c1-18(24(28)32-26(2,3)4)23(27)16-21(15-19-11-13-22(30-5)14-12-19)25(29)31-17-20-9-7-6-8-10-20/h6-14,18,21H,15-17H2,1-5H3/t18-,21+/m0/s1
InChIKeyGYQYLQNGKAIYDB-GHTZIAJQSA-N
XLogP4.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
CID 159506987
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate
CID 158055446
3-amino-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 150105030
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 156817821
benzyl (2R)-2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 57276308
1-O-benzyl 4-O-tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]butanedioate
CID 10602181
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
benzyl (2R)-2-benzyl-5-tert-butylsulfanyl-4-oxopentanoate
CID 15018115

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate?
The IUPAC name of 6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate (CID 160642057) is 6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate.
What is the SMILES notation for 6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate?
The canonical SMILES for 6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate is COc1ccc(C[C@H](CC(=O)[C@H](C)C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate?
The InChIKey is GYQYLQNGKAIYDB-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H32O6/c1-18(24(28)32-26(2,3)4)23(27)16-21(15-19-11-13-22(30-5)14-12-19)25(29)31-17-20-9-7-6-8-10-20/h6-14,18,21H,15-17H2,1-5H3/t18-,21+/m0/s1.
What are the key properties of 6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate?
6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate has a molecular weight of 440.54 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate is sourced from PubChem (CID 160642057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).